3-(4-hydroxy-8-methoxy-2-methylquinolin-3-yl)propanoic acid

• ChemBase编号: 30052
• 分子式: C14H15NO4
• 平均质量: 261.2732
• 单一同位素质量: 261.10010797
• SMILES: n1c2c(c(c(c1C)CCC(=O)O)O)cccc2OC
• Canonical SMILES: COc1cccc2c1nc(C)c(c2O)CCC(=O)O
• InChI: InChI=1S/C14H15NO4/c1-8-9(6-7-12(16)17)14(18)10-4-3-5-11(19-2)13(10)15-8/h3-5H,6-7H2,1-2H3,(H,15,18)(H,16,17)
• InChIKey: FNSBIMJVBZWKFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxy-8-methoxy-2-methylquinolin-3-yl)propanoic acid
• IUPAC传统名: 3-(4-hydroxy-8-methoxy-2-methylquinolin-3-yl)propanoic acid
• 别名: 3-(4-Hydroxy-8-methoxy-2-methyl-quinolin-3-yl)-propionic acid

登记号

• MDL号: MFCD01143209
• PubChem SID: 160993359
• PubChem CID: 868035

理论计算性质

• Acid pKa: 3.8950758
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2693815
• LogD (pH = 7.4): -1.3346916
• Log P: 1.883351
• 摩尔折射率: 68.9235 cm^3
• 极化性: 27.864162 Å^3
• 极化表面积: 79.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false